(2S)-1-[(2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C14H19F3N2O5S — CID 15280525

IUPAC(2S)-1-[(2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)SC[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)C(F)(F)F
InChIInChI=1S/C14H19F3N2O5S/c1-7(12(22)19-5-3-4-10(19)13(23)24)18-11(21)9(14(15,16)17)6-25-8(2)20/h7,9-10H,3-6H2,1-2H3,(H,18,21)(H,23,24)/t7-,9+,10-/m0/s1
InChIKeyQWODYRNZADZHET-SFGNSQDASA-N
MW384.38 g/mol
LogP1.02
Rot. Bonds6

About (2S)-1-[(2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 15280525) has the molecular formula C14H19F3N2O5S and a molecular weight of 384.38 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID15280525
Molecular FormulaC14H19F3N2O5S
Molecular Weight384.38 g/mol
Exact Mass384.10
IUPAC Name(2S)-1-[(2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)SC[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)C(F)(F)F
InChIInChI=1S/C14H19F3N2O5S/c1-7(12(22)19-5-3-4-10(19)13(23)24)18-11(21)9(14(15,16)17)6-25-8(2)20/h7,9-10H,3-6H2,1-2H3,(H,18,21)(H,23,24)/t7-,9+,10-/m0/s1
InChIKeyQWODYRNZADZHET-SFGNSQDASA-N
XLogP1.02
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 15280525) is (2S)-1-[(2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CC(=O)SC[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)C(F)(F)F.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QWODYRNZADZHET-SFGNSQDASA-N. The full InChI is InChI=1S/C14H19F3N2O5S/c1-7(12(22)19-5-3-4-10(19)13(23)24)18-11(21)9(14(15,16)17)6-25-8(2)20/h7,9-10H,3-6H2,1-2H3,(H,18,21)(H,23,24)/t7-,9+,10-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 384.38 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2R)-2-(acetylsulfanylmethyl)-3,3,3-trifluoropropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 15280525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).